tert-butyl 4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate

C20H34BN3O4 — CID 59392608

IUPACtert-butyl 4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H34BN3O4/c1-14-16(21-27-19(5,6)20(7,8)28-21)13-24(22-14)15-9-11-23(12-10-15)17(25)26-18(2,3)4/h13,15H,9-12H2,1-8H3
InChIKeyCEDVIMODHITMNP-UHFFFAOYSA-N
MW391.32 g/mol
LogP3.06
Rot. Bonds2

About tert-butyl 4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 59392608) has the molecular formula C20H34BN3O4 and a molecular weight of 391.32 g/mol. Its IUPAC name is tert-butyl 4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID59392608
Molecular FormulaC20H34BN3O4
Molecular Weight391.32 g/mol
Exact Mass391.26
IUPAC Nametert-butyl 4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H34BN3O4/c1-14-16(21-27-19(5,6)20(7,8)28-21)13-24(22-14)15-9-11-23(12-10-15)17(25)26-18(2,3)4/h13,15H,9-12H2,1-8H3
InChIKeyCEDVIMODHITMNP-UHFFFAOYSA-N
XLogP3.06
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate (CID 59392608) is tert-butyl 4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate is Cc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl 4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is CEDVIMODHITMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34BN3O4/c1-14-16(21-27-19(5,6)20(7,8)28-21)13-24(22-14)15-9-11-23(12-10-15)17(25)26-18(2,3)4/h13,15H,9-12H2,1-8H3.
What are the key properties of tert-butyl 4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 391.32 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59392608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).